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Chemical ID: 4090695
Chemical ID:
4090695
Name [?]:
7-(3-phenylprop-2-enoylamino)-6-thiabicyclo[3.3.0]octa-7,9-diene-8-carboxamide
SMILES [?]:
c1ccc(cc1)C=CC(=O)Nc2c(c3c(s2)CCC3)C(=O)N
InChi [?]:
InChI=1/C17H16N2O2S/c18-16(21)15-12-7-4-8-13(12)22-17(15)19-14(20)10-9-11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2,(H2,18,21)(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,18,3,5,19,17,7,8,4,14,15,9,13,20,12,22,11,10,21,16/E:(2,3)(5,6)/rA:22nCCCCCCCCCONCCCCSCCCCON/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;d9;s9;s11;d12;s13;d14;s12s15;s15;s17;s14s18;s13;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16N2O2S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.13518 |
Area: | 499.07 |
Solvation: | -3.34156 |
Coulombic: | -47.3591 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 312.387 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 1.73 |
LogP (Chemaxon): | 3.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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